ACCESSION: MSBNK-RIKEN-PR307956
RECORD_TITLE: Lariciresinol; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Lariciresinol
CH$COMPOUND_CLASS: 7,9'-epoxylignans
CH$FORMULA: C₂₀H₂₄O₆
CH$EXACT_MASS: 360.406
CH$SMILES: COC1=C(O)C=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3
CH$LINK: INCHIKEY MHXCIKYXNYCMHY-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.95795
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 359.15001204783

PK$SPLASH: splash10-03di-0900000000-cff77c38bf2e204c9cd6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  92.46964 18.0 18
  109.03201 15.0 15
  114.9495 14.0 14
  121.03094 67.0 67
  122.03793 42.0 42
  123.03793 17.0 17
  135.04211 11.0 11
  135.04793 30.0 30
  136.01999 12.0 12
  136.05049 29.0 29
  137.04967 11.0 11
  143.04967 12.0 12
  145.02837 25.0 25
  147.03624 14.0 14
  147.04544 34.0 34
  148.04784 25.0 25
  149.05196 18.0 18
  149.0643 14.0 14
  150.03175 14.0 14
  151.03325 13.0 13
  158.03133 13.0 13
  159.04337 183.0 183
  160.05113 1000.0 999
  161.05823 156.0 156
  161.06897 29.0 29
  162.05205 15.0 15
  162.06317 107.0 107
  163.04518 12.0 12
  165.06009 12.0 12
  166.25385 14.0 14
  173.06393 23.0 23
  174.06111 47.0 47
  174.06853 63.0 63
  174.07693 22.0 22
  175.07353 351.0 351
  176.0408 23.0 23
  176.04573 13.0 13
  176.07494 12.0 12
  176.09099 14.0 14
  177.01398 12.0 12
  177.05399 65.0 65
  178.05925 258.0 258
  179.06618 51.0 51
  191.08356 12.0 12
  192.078 249.0 249
  193.07016 14.0 14
  193.0909 16.0 16
  201.02631 16.0 16
  207.05376 12.0 12
  208.6366 12.0 12
  283.09561 12.0 12
  296.06183 11.0 11
  330.1395 14.0 14
//